# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22738008
_cell_length_b   8.24494890
_cell_length_c   46.97027121
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe112
_cell_volume   3121.82255187
_cell_formula_units_Z   112
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe1  1  0.739744  0.487961  0.330661  1
  Fe  Fe2  1  0.239744  0.987961  0.330661  1
  Fe  Fe3  1  0.183285  0.431413  0.361252  1
  Fe  Fe4  1  0.683285  0.931413  0.361252  1
  Fe  Fe5  1  0.489744  0.737961  0.330661  1
  Fe  Fe6  1  0.989744  0.237961  0.330661  1
  Fe  Fe7  1  0.933285  0.681413  0.361252  1
  Fe  Fe8  1  0.433285  0.181413  0.361252  1
  Fe  Fe9  1  0.774420  0.772353  0.317776  1
  Fe  Fe10  1  0.274420  0.272353  0.317776  1
  Fe  Fe11  1  0.208312  0.706530  0.344588  1
  Fe  Fe12  1  0.708312  0.206530  0.344588  1
  Fe  Fe13  1  0.458312  0.456530  0.344588  1
  Fe  Fe14  1  0.958312  0.956530  0.344588  1
  Fe  Fe15  1  0.024420  0.522353  0.317776  1
  Fe  Fe16  1  0.524420  0.022353  0.317776  1
  Fe  Fe17  1  0.632528  0.380704  0.387513  1
  Fe  Fe18  1  0.132528  0.880704  0.387513  1
  Fe  Fe19  1  0.081006  0.329176  0.416472  1
  Fe  Fe20  1  0.581006  0.829176  0.416472  1
  Fe  Fe21  1  0.382528  0.630704  0.387513  1
  Fe  Fe22  1  0.882528  0.130704  0.387513  1
  Fe  Fe23  1  0.831006  0.579176  0.416472  1
  Fe  Fe24  1  0.331006  0.079176  0.416472  1
  Fe  Fe25  1  0.657592  0.655775  0.373566  1
  Fe  Fe26  1  0.157592  0.155775  0.373566  1
  Fe  Fe27  1  0.107992  0.606150  0.402758  1
  Fe  Fe28  1  0.607992  0.106150  0.402758  1
  Fe  Fe29  1  0.357992  0.356150  0.402758  1
  Fe  Fe30  1  0.857992  0.856150  0.402758  1
  Fe  Fe31  1  0.907592  0.405775  0.373566  1
  Fe  Fe32  1  0.407592  0.905775  0.373566  1
  Fe  Fe33  1  0.530367  0.278527  0.445023  1
  Fe  Fe34  1  0.030367  0.778527  0.445023  1
  Fe  Fe35  1  0.978644  0.226803  0.473166  1
  Fe  Fe36  1  0.478644  0.726803  0.473166  1
  Fe  Fe37  1  0.280367  0.528527  0.445023  1
  Fe  Fe38  1  0.780367  0.028527  0.445023  1
  Fe  Fe39  1  0.728644  0.476803  0.473166  1
  Fe  Fe40  1  0.228644  0.976803  0.473166  1
  Fe  Fe41  1  0.555496  0.553661  0.430433  1
  Fe  Fe42  1  0.055496  0.053661  0.430433  1
  Fe  Fe43  1  0.004366  0.502528  0.459093  1
  Fe  Fe44  1  0.504366  0.002528  0.459093  1
  Fe  Fe45  1  0.254366  0.252528  0.459093  1
  Fe  Fe46  1  0.754366  0.752528  0.459093  1
  Fe  Fe47  1  0.805496  0.303661  0.430433  1
  Fe  Fe48  1  0.305496  0.803661  0.430433  1
  Fe  Fe49  1  0.427452  0.175609  0.501703  1
  Fe  Fe50  1  0.927452  0.675609  0.501703  1
  Fe  Fe51  1  0.876031  0.124185  0.530015  1
  Fe  Fe52  1  0.376031  0.624185  0.530015  1
  Fe  Fe53  1  0.177452  0.425609  0.501703  1
  Fe  Fe54  1  0.677452  0.925609  0.501703  1
  Fe  Fe55  1  0.626031  0.374185  0.530015  1
  Fe  Fe56  1  0.126031  0.874185  0.530015  1
  Fe  Fe57  1  0.453156  0.451314  0.487494  1
  Fe  Fe58  1  0.953156  0.951314  0.487494  1
  Fe  Fe59  1  0.901735  0.399889  0.515806  1
  Fe  Fe60  1  0.401735  0.899889  0.515806  1
  Fe  Fe61  1  0.151735  0.149889  0.515806  1
  Fe  Fe62  1  0.651735  0.649889  0.515806  1
  Fe  Fe63  1  0.703156  0.201314  0.487494  1
  Fe  Fe64  1  0.203156  0.701314  0.487494  1
  Fe  Fe65  1  0.324822  0.072971  0.558417  1
  Fe  Fe66  1  0.824822  0.572971  0.558417  1
  Fe  Fe67  1  0.773691  0.021837  0.587076  1
  Fe  Fe68  1  0.273691  0.521837  0.587076  1
  Fe  Fe69  1  0.074822  0.322971  0.558417  1
  Fe  Fe70  1  0.574822  0.822971  0.558417  1
  Fe  Fe71  1  0.523691  0.271837  0.587076  1
  Fe  Fe72  1  0.023691  0.771837  0.587076  1
  Fe  Fe73  1  0.350544  0.348696  0.544343  1
  Fe  Fe74  1  0.850544  0.848696  0.544343  1
  Fe  Fe75  1  0.798821  0.296971  0.572486  1
  Fe  Fe76  1  0.298821  0.796971  0.572486  1
  Fe  Fe77  1  0.048821  0.046971  0.572486  1
  Fe  Fe78  1  0.548821  0.546971  0.572486  1
  Fe  Fe79  1  0.600544  0.098696  0.544343  1
  Fe  Fe80  1  0.100544  0.598696  0.544343  1
  Fe  Fe81  1  0.221195  0.969349  0.614752  1
  Fe  Fe82  1  0.721195  0.469349  0.614752  1
  Fe  Fe83  1  0.671596  0.919723  0.643943  1
  Fe  Fe84  1  0.171596  0.419723  0.643943  1
  Fe  Fe85  1  0.971195  0.219349  0.614752  1
  Fe  Fe86  1  0.471195  0.719349  0.614752  1
  Fe  Fe87  1  0.421596  0.169723  0.643943  1
  Fe  Fe88  1  0.921596  0.669723  0.643943  1
  Fe  Fe89  1  0.248182  0.246323  0.601037  1
  Fe  Fe90  1  0.748182  0.746323  0.601037  1
  Fe  Fe91  1  0.696660  0.194795  0.629996  1
  Fe  Fe92  1  0.196660  0.694795  0.629996  1
  Fe  Fe93  1  0.946660  0.944795  0.629996  1
  Fe  Fe94  1  0.446660  0.444795  0.629996  1
  Fe  Fe95  1  0.498182  -0.003677  0.601037  1
  Fe  Fe96  1  -0.001818  0.496323  0.601037  1
  Fe  Fe97  1  0.120876  0.868968  0.672921  1
  Fe  Fe98  1  0.620876  0.368968  0.672921  1
  Fe  Fe99  1  0.554767  0.803146  0.699733  1
  Fe  Fe100  1  0.054767  0.303146  0.699733  1
  Fe  Fe101  1  0.870876  0.118968  0.672921  1
  Fe  Fe102  1  0.370876  0.618968  0.672921  1
  Fe  Fe103  1  0.304767  0.053146  0.699733  1
  Fe  Fe104  1  0.804767  0.553146  0.699733  1
  Fe  Fe105  1  0.145903  0.144085  0.656257  1
  Fe  Fe106  1  0.645903  0.644085  0.656257  1
  Fe  Fe107  1  0.589443  0.087538  0.686848  1
  Fe  Fe108  1  0.089443  0.587538  0.686848  1
  Fe  Fe109  1  0.839443  0.837538  0.686848  1
  Fe  Fe110  1  0.339443  0.337538  0.686848  1
  Fe  Fe111  1  0.395903  0.894085  0.656257  1
  Fe  Fe112  1  0.895903  0.394085  0.656257  1
